5-chloro-6-ethyl-4-[(5-methoxy-3-pyridinyl)oxy]-2-pyrimidin-5-yloxy-7H-pyrrolo[2,3-d]pyrimidine;2,2,2-trifluoroacetic acid

C20H16ClF3N6O5 — CID 162332549

IUPAC5-chloro-6-ethyl-4-[(5-methoxy-3-pyridinyl)oxy]-2-pyrimidin-5-yloxy-7H-pyrrolo[2,3-d]pyrimidine;2,2,2-trifluoroacetic acid
SMILESCCc1[nH]c2nc(Oc3cncnc3)nc(Oc3cncc(OC)c3)c2c1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C18H15ClN6O3.C2HF3O2/c1-3-13-15(19)14-16(23-13)24-18(28-12-7-21-9-22-8-12)25-17(14)27-11-4-10(26-2)5-20-6-11;3-2(4,5)1(6)7/h4-9H,3H2,1-2H3,(H,23,24,25);(H,6,7)
InChIKeyJAHUTXZZIVXHTK-UHFFFAOYSA-N
MW512.83 g/mol
LogP4.59
Rot. Bonds6

About 5-chloro-6-ethyl-4-[(5-methoxy-3-pyridinyl)oxy]-2-pyrimidin-5-yloxy-7H-pyrrolo[2,3-d]pyrimidine;2,2,2-trifluoroacetic acid

5-chloro-6-ethyl-4-[(5-methoxy-3-pyridinyl)oxy]-2-pyrimidin-5-yloxy-7H-pyrrolo[2,3-d]pyrimidine;2,2,2-trifluoroacetic acid (PubChem CID 162332549) has the molecular formula C20H16ClF3N6O5 and a molecular weight of 512.83 g/mol. Its IUPAC name is 5-chloro-6-ethyl-4-[(5-methoxy-3-pyridinyl)oxy]-2-pyrimidin-5-yloxy-7H-pyrrolo[2,3-d]pyrimidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-chloro-6-ethyl-4-[(5-methoxy-3-pyridinyl)oxy]-2-pyrimidin-5-yloxy-7H-pyrrolo[2,3-d]pyrimidine;2,2,2-trifluoroacetic acid
PubChem CID162332549
Molecular FormulaC20H16ClF3N6O5
Molecular Weight512.83 g/mol
Exact Mass512.08
IUPAC Name5-chloro-6-ethyl-4-[(5-methoxy-3-pyridinyl)oxy]-2-pyrimidin-5-yloxy-7H-pyrrolo[2,3-d]pyrimidine;2,2,2-trifluoroacetic acid
SMILESCCc1[nH]c2nc(Oc3cncnc3)nc(Oc3cncc(OC)c3)c2c1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C18H15ClN6O3.C2HF3O2/c1-3-13-15(19)14-16(23-13)24-18(28-12-7-21-9-22-8-12)25-17(14)27-11-4-10(26-2)5-20-6-11;3-2(4,5)1(6)7/h4-9H,3H2,1-2H3,(H,23,24,25);(H,6,7)
InChIKeyJAHUTXZZIVXHTK-UHFFFAOYSA-N
XLogP4.59
TPSA145.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.83
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-chloro-6-ethyl-4-[(5-methoxy-3-pyridinyl)oxy]-2-pyrimidin-5-yloxy-7H-pyrrolo[2,3-d]pyrimidine;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

6-chloro-5-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[6-(trifluoromethyl)pyridin-3-yl]methyl]pyridin-2-amine
CID 57619259
5-chloro-6-ethyl-2,4-bis[(5-fluoro-3-pyridinyl)oxy]-7H-pyrrolo[2,3-d]pyrimidine
CID 67035148
2-[5-(5-chloro-3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyridin-2-yl]oxyethanol;2,2,2-trifluoroacetic acid
CID 87998802
2-[5-(5-chloro-3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyridin-2-yl]oxyethylurea;2,2,2-trifluoroacetic acid
CID 87998990
1-[4-(5-chloro-3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)phenoxy]-3-morpholin-4-ylpropan-2-ol;2,2,2-trifluoroacetic acid
CID 87999495
6-ethyl-2,4-dipyridin-3-yloxy-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine
CID 126550972
5-chloro-4-(2,4-difluorophenoxy)-6-ethyl-N-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 126551068
5-chloro-6-ethyl-4-[(5-fluoro-3-pyridinyl)oxy]-2-[(5-methyl-3-pyridinyl)oxy]-7H-pyrrolo[2,3-d]pyrimidine
CID 126551073
2-[5-(5-chloro-3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyridin-2-yl]oxy-N-methylethanamine;2,2,2-trifluoroacetic acid
CID 145790359
5-[[5-chloro-2-[(5-cyano-3-pyridinyl)oxy]-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid
CID 157501262
5-chloro-6-ethyl-2,4-bis[(5-methoxy-3-pyridinyl)oxy]-7H-pyrrolo[2,3-d]pyrimidine;2,2,2-trifluoroacetic acid
CID 160326485
1-[4-(5-chloro-6-ethyl-2-pyridin-3-yloxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid
CID 161133742

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-ethyl-4-[(5-methoxy-3-pyridinyl)oxy]-2-pyrimidin-5-yloxy-7H-pyrrolo[2,3-d]pyrimidine;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-chloro-6-ethyl-4-[(5-methoxy-3-pyridinyl)oxy]-2-pyrimidin-5-yloxy-7H-pyrrolo[2,3-d]pyrimidine;2,2,2-trifluoroacetic acid (CID 162332549) is 5-chloro-6-ethyl-4-[(5-methoxy-3-pyridinyl)oxy]-2-pyrimidin-5-yloxy-7H-pyrrolo[2,3-d]pyrimidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-chloro-6-ethyl-4-[(5-methoxy-3-pyridinyl)oxy]-2-pyrimidin-5-yloxy-7H-pyrrolo[2,3-d]pyrimidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-chloro-6-ethyl-4-[(5-methoxy-3-pyridinyl)oxy]-2-pyrimidin-5-yloxy-7H-pyrrolo[2,3-d]pyrimidine;2,2,2-trifluoroacetic acid is CCc1[nH]c2nc(Oc3cncnc3)nc(Oc3cncc(OC)c3)c2c1Cl.O=C(O)C(F)(F)F.
What is the InChIKey of 5-chloro-6-ethyl-4-[(5-methoxy-3-pyridinyl)oxy]-2-pyrimidin-5-yloxy-7H-pyrrolo[2,3-d]pyrimidine;2,2,2-trifluoroacetic acid?
The InChIKey is JAHUTXZZIVXHTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN6O3.C2HF3O2/c1-3-13-15(19)14-16(23-13)24-18(28-12-7-21-9-22-8-12)25-17(14)27-11-4-10(26-2)5-20-6-11;3-2(4,5)1(6)7/h4-9H,3H2,1-2H3,(H,23,24,25);(H,6,7).
What are the key properties of 5-chloro-6-ethyl-4-[(5-methoxy-3-pyridinyl)oxy]-2-pyrimidin-5-yloxy-7H-pyrrolo[2,3-d]pyrimidine;2,2,2-trifluoroacetic acid?
5-chloro-6-ethyl-4-[(5-methoxy-3-pyridinyl)oxy]-2-pyrimidin-5-yloxy-7H-pyrrolo[2,3-d]pyrimidine;2,2,2-trifluoroacetic acid has a molecular weight of 512.83 g/mol, XLogP of 4.59, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-ethyl-4-[(5-methoxy-3-pyridinyl)oxy]-2-pyrimidin-5-yloxy-7H-pyrrolo[2,3-d]pyrimidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162332549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).